1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 458302
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)C(n1nccc1)CC)CCC2
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)n1cccn1
• InChI: InChI=1S/C21H23N7O/c1-2-19(28-11-5-9-22-28)21(29)26-10-6-12-27-15(14-26)13-18(25-27)20-23-16-7-3-4-8-17(16)24-20/h3-5,7-9,11,13,19H,2,6,10,12,14H2,1H3,(H,23,24)
• InChIKey: NFLMMKLBAPFWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2548094
• LogD (pH = 7.4): 2.2676778
• Log P: 2.268433
• Molar Refractivity: 141.6095 cm^3
• Polarizability: 43.343075 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.88
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4